4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile

C8H7ClF3N3S — CID 106595721

IUPAC4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCCCC(F)(F)F)nc1Cl
InChIInChI=1S/C8H7ClF3N3S/c9-6-5(4-13)16-7(15-6)14-3-1-2-8(10,11)12/h1-3H2,(H,14,15)
InChIKeyCBICKEKUUGWQPC-UHFFFAOYSA-N
MW269.68 g/mol
LogP3.42
Rot. Bonds4

About 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile

4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile (PubChem CID 106595721) has the molecular formula C8H7ClF3N3S and a molecular weight of 269.68 g/mol. Its IUPAC name is 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile
PubChem CID106595721
Molecular FormulaC8H7ClF3N3S
Molecular Weight269.68 g/mol
Exact Mass269.00
IUPAC Name4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCCCC(F)(F)F)nc1Cl
InChIInChI=1S/C8H7ClF3N3S/c9-6-5(4-13)16-7(15-6)14-3-1-2-8(10,11)12/h1-3H2,(H,14,15)
InChIKeyCBICKEKUUGWQPC-UHFFFAOYSA-N
XLogP3.42
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile (CID 106595721) is 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile is N#Cc1sc(NCCCC(F)(F)F)nc1Cl.
What is the InChIKey of 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile?
The InChIKey is CBICKEKUUGWQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3N3S/c9-6-5(4-13)16-7(15-6)14-3-1-2-8(10,11)12/h1-3H2,(H,14,15).
What are the key properties of 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile has a molecular weight of 269.68 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4,4,4-trifluorobutylamino)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106595721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).